GENERAL INFO

Title: 000281241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H10NO3P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -741.413288268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 -1.0654 1.6591 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7517 -63.8122 -57.0890 -0.5196 -1.8186 3.0927

JOB |

Energies

Energy Value Units
SCF Done: -741.413282778 Eh
Zero-point correction 0.140861 Eh
Thermal correction to Energy 0.152182 Eh
Thermal correction to Enthalpy 0.153126 Eh
Thermal correction to Gibbs Free Energy 0.103098 Eh
Sum of electronic and zero-point Energies -741.272422 Eh
Sum of electronic and thermal Energies -741.261101 Eh
Sum of electronic and thermal Enthalpies -741.260156 Eh
Sum of electronic and thermal Free Energies -741.310185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7182 0.1314 1.8931 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1685 -59.5858 -60.9577 -0.6922 0.0123 -4.3509

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